First-principles study of structural and electronic properties of gallium based nanowires |
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| Institution: | 1. Advanced Materials Research Group, Computational Nanoscience and Technology Laboratory, ABV-Indian Institute of Information Technology and Management, Gwalior 474015, M.P., India;2. Condensed Matter Theory Group, Department of Physics & Astronomy Uppsala University, Box 516, 75120 Uppsala, Sweden;1. Materials Science Division, Argonne National Laboratory, Argonne, IL 60439, USA;2. CEMES-CNRS, 29 rue Jeanne Marvig, F-31055 Toulouse, France;3. Université Paul Sabatier, F-31000 Toulouse, France;1. Special Mathematics, CPGE Rabat, Morocco;2. LPS, Faculty of Science, Dhar El Mehrez, BP 1796 Fes-Atlas, Morocco;3. P.G. & Research Department of Physics, Goverment Arts and Science College, Melur 625106, Madurai, India;1. Department of Radiation Oncology, The University of Texas MD Anderson Cancer Center, 1400 Pressler St, Unit 1422, Houston, TX 77030, USA;2. Department of Radiation Oncology, Vanderbilt University Medical Center, 2220 Pierce Avenue, Suite B1034, Nashville, TN 37232, USA;3. Department of Radiation Oncology, Duke University Medical Center, Box 3085, Durham, NC 27710, USA |
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| Abstract: | Structural stability and electronic properties of GaX (X = N, P, As and Sb) nanowires have been investigated using first-principles based density function theory approach. Out of linear, zigzag, square and hexagon shaped configuration, the square shaped geometry is energetically most stable. The computation of lattice parameters, bulk modulus and pressure derivatives for these Ga based nanowires observes the highest bulk modulus for hexagonal shaped GaN nanowire amongst all, suggest the mechanical strength of this geometry. Electronic band structures analysis shows the semiconducting as well as metallic behavior of these nanowires. |
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| Keywords: | Semiconductors Nanowires Electronic structure First-principles calculation Bulk modulus |
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